MMsINC Database Search


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MMsINC code: MMs03470743

Type: Neutral
Formula: C₂₁H₁₇N₅O

SMILES:

o1cc(c2c1nc(nc2N)N)CNc1cc2c(cc1)cc1c(c2)cccc1

InChI:

InChI=1/C21H17N5O/c22-19-18-16(11-27-20(18)26-21(23)25-19)10-24-17-6-5-14-7-12-3-1-2-4-13(12)8-15(14)9-17/h1-9,11,24H,10H2,(H4,22,23,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4018 kcal/mol

Physical Properties
Molecular Weight: 355.401 g/mol	logS: -8.17245	SlogP: 4.5721	Reactive groups: 0

Topological Properties
Globularity: 0.0526957	Sterimol/B1: 3.54863	Sterimol/B2: 3.64638	Sterimol/B3: 4.32378
Sterimol/B4: 4.9654	Sterimol/L: 19.5667

Surface and Volume Properties
Accessible surface: 618.866	Positive charged surface: 346.783	Negative charged surface: 245.082	Volume: 335.25
Hydrophobic surface: 404.192	Hydrophilic surface: 214.674

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.